2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid

C19H34N2O6S4 — CID 165173021

IUPAC2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid
SMILESCC(=O)NC(CSSCC(CCCCC(C)C)SSCC(NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C19H34N2O6S4/c1-12(2)7-5-6-8-15(31-30-11-17(19(26)27)21-14(4)23)9-28-29-10-16(18(24)25)20-13(3)22/h12,15-17H,5-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)
InChIKeyLTQMWVXYQQOGIE-UHFFFAOYSA-N
MW514.76 g/mol
LogP3.51
Rot. Bonds18

About 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid

2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid (PubChem CID 165173021) has the molecular formula C19H34N2O6S4 and a molecular weight of 514.76 g/mol. Its IUPAC name is 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid
PubChem CID165173021
Molecular FormulaC19H34N2O6S4
Molecular Weight514.76 g/mol
Exact Mass514.13
IUPAC Name2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid
SMILESCC(=O)NC(CSSCC(CCCCC(C)C)SSCC(NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C19H34N2O6S4/c1-12(2)7-5-6-8-15(31-30-11-17(19(26)27)21-14(4)23)9-28-29-10-16(18(24)25)20-13(3)22/h12,15-17H,5-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)
InChIKeyLTQMWVXYQQOGIE-UHFFFAOYSA-N
XLogP3.51
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.76
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid with MolForge

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Related Compounds

2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid
CID 165173032
2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid
CID 170446362
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid
CID 170447297
(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
CID 89028198
(2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 165172970
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 122223473
CID 170171957
CID 170171957
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 167189726
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid (CID 165173021) is 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid is CC(=O)NC(CSSCC(CCCCC(C)C)SSCC(NC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid?
The InChIKey is LTQMWVXYQQOGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O6S4/c1-12(2)7-5-6-8-15(31-30-11-17(19(26)27)21-14(4)23)9-28-29-10-16(18(24)25)20-13(3)22/h12,15-17H,5-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27).
What are the key properties of 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid?
2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid has a molecular weight of 514.76 g/mol, XLogP of 3.51, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid is sourced from PubChem (CID 165173021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).